N-({5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}methyl)-N-methylthian-4-amine

• ChemBase编号: 359507
• 分子式: C15H22N4S
• 平均质量: 290.42698
• 单一同位素质量: 290.15651772
• SMILES: c12n(ncc1CN(C1CCSCC1)C)c(cc(n2)C)C
• Canonical SMILES: Cc1cc(C)n2c(n1)c(cn2)CN(C1CCSCC1)C
• InChI: InChI=1S/C15H22N4S/c1-11-8-12(2)19-15(17-11)13(9-16-19)10-18(3)14-4-6-20-7-5-14/h8-9,14H,4-7,10H2,1-3H3
• InChIKey: WLIITBIPYHIDGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}methyl)-N-methylthian-4-amine
• IUPAC传统名: N-({5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}methyl)-N-methylthian-4-amine
• 别名: N-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]-N-methyltetrahydro-2H-thiopyran-4-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.2782723
• LogD (pH = 7.4): 0.41313463
• Log P: 1.7779611
• 摩尔折射率: 96.5106 cm^3
• 极化性: 32.659515 Å^3
• 极化表面积: 33.43 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.08
• LOG S: -2.09
• 极化表面积: 33.43 Å^2
• 可自由旋转的化学键: 3